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    Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

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    Type
    Article
    Authors
    Li, Yang
    Tu, Xingchen
    Wang, Minglang
    Wang, Hao
    Sanvito, Stefano
    Hou, Shimin
    KAUST Grant Number
    FIC/2010/08
    Date
    2014-11-07
    Permanent link to this record
    http://hdl.handle.net/10754/598831
    
    Metadata
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    Abstract
    © 2014 AIP Publishing LLC. The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, -CH2, groups and the other one is composed of one, two, or three -CH2 groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, -COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au-S bonds localized at the molecule-electrode interfaces and the electronic coupling between -COOH and S dominate the low-bias junction conductance. Following the increase of the number of the -CH2 groups, the coupling between -COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.
    Citation
    Li Y, Tu X, Wang M, Wang H, Sanvito S, et al. (2014) Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes. J Chem Phys 141: 174702. Available: http://dx.doi.org/10.1063/1.4900511.
    Sponsors
    This project was supported by the National Natural Science Foundation of China (No. 61321001) and the MOST of China (Nos. 2011CB933001 and 2013CB933404). S.S. thanks additional funding support from the European Research Council (QUEST project), by KAUST (FIC/2010/08) and by AMBER (12/RC/2278).
    Publisher
    AIP Publishing
    Journal
    The Journal of Chemical Physics
    DOI
    10.1063/1.4900511
    PubMed ID
    25381533
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4900511
    Scopus Count
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